REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v47_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.306 177.300 0.010 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 K N 0.983 121.390 120.400 0.012 0.000 3.572 3 K HA -0.193 4.127 4.320 -0.000 0.000 0.306 3 K C 0.667 177.279 176.600 0.019 0.000 1.286 3 K CA 1.415 57.710 56.287 0.015 0.000 1.010 3 K CB -1.434 31.073 32.500 0.011 0.000 1.268 3 K HN 0.880 nan 8.250 nan 0.000 0.438 4 M N 0.094 119.705 119.600 0.018 0.000 4.021 4 M HA -0.218 4.262 4.480 -0.000 0.000 0.169 4 M C -0.250 176.065 176.300 0.025 0.000 1.530 4 M CA 1.108 56.421 55.300 0.022 0.000 1.089 4 M CB -0.292 32.324 32.600 0.026 0.000 1.356 4 M HN -0.090 nan 8.290 nan 0.000 0.206 5 K N 3.092 123.504 120.400 0.020 0.000 2.339 5 K HA 0.229 4.549 4.320 -0.000 0.000 0.260 5 K C 0.648 177.268 176.600 0.034 0.000 0.989 5 K CA 0.812 57.111 56.287 0.018 0.000 0.888 5 K CB 0.301 32.803 32.500 0.003 0.000 0.983 5 K HN 0.782 nan 8.250 nan 0.000 0.515 6 T N -1.143 113.433 114.554 0.036 0.000 2.788 6 T HA 0.104 4.454 4.350 -0.000 0.000 0.296 6 T C -0.144 174.601 174.700 0.075 0.000 1.009 6 T CA -0.790 61.347 62.100 0.062 0.000 0.949 6 T CB 0.500 69.404 68.868 0.060 0.000 0.946 6 T HN 0.498 nan 8.240 nan 0.000 0.453 7 H N 4.794 123.868 119.070 0.008 0.000 3.327 7 H HA -0.002 4.554 4.556 -0.000 0.000 0.229 7 H C 0.931 176.261 175.328 0.003 0.000 0.895 7 H CA 0.260 56.310 56.048 0.004 0.000 1.380 7 H CB 0.504 30.266 29.762 0.000 0.000 1.545 7 H HN 0.630 nan 8.280 nan 0.000 0.509 8 K N 3.795 124.182 120.400 -0.021 0.000 2.057 8 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 8 K C 2.211 178.875 176.600 0.108 0.000 1.049 8 K CA 0.965 57.270 56.287 0.029 0.000 0.931 8 K CB -0.559 31.923 32.500 -0.030 0.000 0.714 8 K HN 0.730 nan 8.250 nan 0.000 0.440 9 G N 1.662 110.514 108.800 0.086 0.000 2.631 9 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 9 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 9 G C 1.729 176.770 174.900 0.236 0.000 1.214 9 G CA 2.029 47.262 45.100 0.222 0.000 0.785 9 G HN 0.423 nan 8.290 nan 0.000 0.596 10 A N 0.410 123.407 122.820 0.295 0.000 1.933 10 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 10 A C 2.154 179.772 177.584 0.057 0.000 1.175 10 A CA 2.036 54.097 52.037 0.041 0.000 0.628 10 A CB -0.373 18.547 19.000 -0.132 0.000 0.814 10 A HN 0.437 nan 8.150 nan 0.000 0.444 11 K N -0.082 120.377 120.400 0.098 0.000 2.643 11 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 11 K C 0.389 177.018 176.600 0.048 0.000 1.027 11 K CA 0.700 57.024 56.287 0.062 0.000 1.033 11 K CB -0.131 32.410 32.500 0.068 0.000 0.827 11 K HN 0.398 nan 8.250 nan 0.000 0.500 12 K N 0.403 120.833 120.400 0.050 0.000 2.506 12 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 12 K C 0.020 176.632 176.600 0.021 0.000 1.045 12 K CA -0.131 56.175 56.287 0.032 0.000 1.074 12 K CB 0.784 33.304 32.500 0.032 0.000 0.842 12 K HN 0.185 nan 8.250 nan 0.000 0.514 13 R N -1.328 119.183 120.500 0.017 0.000 2.402 13 R HA 0.104 4.444 4.340 -0.000 0.000 0.248 13 R C -0.654 175.646 176.300 0.000 0.000 0.657 13 R CA -0.233 55.870 56.100 0.005 0.000 0.883 13 R CB 0.062 30.362 30.300 0.000 0.000 1.556 13 R HN -0.105 nan 8.270 nan 0.000 0.499 14 V N 1.682 121.598 119.914 0.004 0.000 2.564 14 V HA 0.277 4.397 4.120 -0.000 0.000 0.259 14 V C -0.225 175.871 176.094 0.004 0.000 0.936 14 V CA -0.779 61.520 62.300 -0.001 0.000 0.867 14 V CB 1.230 33.045 31.823 -0.014 0.000 1.076 14 V HN 0.210 nan 8.190 nan 0.000 0.476 15 K N 2.779 123.184 120.400 0.009 0.000 2.448 15 K HA 0.379 4.699 4.320 -0.000 0.000 0.278 15 K C -0.547 176.058 176.600 0.008 0.000 1.009 15 K CA -0.013 56.281 56.287 0.012 0.000 0.995 15 K CB 0.960 33.469 32.500 0.015 0.000 0.917 15 K HN 0.669 nan 8.250 nan 0.000 0.481 16 I N 4.586 125.159 120.570 0.005 0.000 2.410 16 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 16 I C 0.290 176.406 176.117 -0.002 0.000 1.009 16 I CA -0.488 60.809 61.300 -0.005 0.000 1.111 16 I CB 1.401 39.384 38.000 -0.029 0.000 1.262 16 I HN 0.874 nan 8.210 nan 0.000 0.443 17 T N 3.701 118.253 114.554 -0.002 0.000 2.649 17 T HA 0.083 4.433 4.350 -0.000 0.000 0.337 17 T C 1.222 175.920 174.700 -0.003 0.000 1.070 17 T CA 0.290 62.388 62.100 -0.003 0.000 1.052 17 T CB 0.818 69.678 68.868 -0.014 0.000 0.994 17 T HN 0.712 nan 8.240 nan 0.000 0.544 18 A N 0.412 123.232 122.820 0.001 0.000 2.072 18 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 18 A C 2.620 180.205 177.584 0.002 0.000 1.156 18 A CA 1.207 53.251 52.037 0.011 0.000 0.701 18 A CB -1.044 17.963 19.000 0.012 0.000 0.816 18 A HN 1.047 nan 8.150 nan 0.000 0.458 19 S N -1.472 114.219 115.700 -0.014 0.000 2.371 19 S HA 0.384 4.854 4.470 -0.000 0.000 0.221 19 S C 1.220 175.804 174.600 -0.025 0.000 1.036 19 S CA 1.079 59.267 58.200 -0.020 0.000 0.965 19 S CB -0.253 62.926 63.200 -0.035 0.000 0.845 19 S HN 1.706 nan 8.310 nan 0.000 0.475 20 G N 0.751 109.531 108.800 -0.033 0.000 2.465 20 G HA2 0.078 4.038 3.960 -0.000 0.000 0.230 20 G HA3 0.078 4.038 3.960 -0.000 0.000 0.230 20 G C -0.812 174.068 174.900 -0.033 0.000 1.324 20 G CA -0.858 44.216 45.100 -0.044 0.000 0.878 20 G HN 0.396 nan 8.290 nan 0.000 0.497 21 K N 0.871 121.259 120.400 -0.021 0.000 2.450 21 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 21 K C 0.261 176.875 176.600 0.024 0.000 0.953 21 K CA -0.848 55.446 56.287 0.012 0.000 0.844 21 K CB 2.949 35.455 32.500 0.010 0.000 1.103 21 K HN 0.057 nan 8.250 nan 0.000 0.429 22 V N 3.670 123.599 119.914 0.024 0.000 2.673 22 V HA 0.073 4.193 4.120 -0.000 0.000 0.303 22 V C 0.019 176.138 176.094 0.041 0.000 1.046 22 V CA 0.106 62.413 62.300 0.011 0.000 1.126 22 V CB 0.976 32.794 31.823 -0.008 0.000 0.934 22 V HN 0.436 nan 8.190 nan 0.000 0.487 23 V N 3.980 123.911 119.914 0.027 0.000 2.888 23 V HA 0.952 5.072 4.120 -0.000 0.000 0.309 23 V C -0.034 176.069 176.094 0.015 0.000 1.114 23 V CA -0.092 62.232 62.300 0.040 0.000 0.940 23 V CB 1.735 33.593 31.823 0.058 0.000 1.021 23 V HN 1.122 nan 8.190 nan 0.000 0.426 24 A N 3.589 126.414 122.820 0.007 0.000 2.568 24 A HA 0.898 5.218 4.320 -0.000 0.000 0.291 24 A C -0.247 177.330 177.584 -0.011 0.000 1.159 24 A CA -0.769 51.264 52.037 -0.006 0.000 0.679 24 A CB 1.367 20.356 19.000 -0.018 0.000 1.285 24 A HN 0.577 nan 8.150 nan 0.000 0.428 25 M N 0.196 119.787 119.600 -0.016 0.000 1.654 25 M HA 0.216 4.696 4.480 -0.000 0.000 0.069 25 M C 0.120 176.398 176.300 -0.038 0.000 0.946 25 M CA 0.997 56.284 55.300 -0.021 0.000 0.286 25 M CB -0.783 31.804 32.600 -0.022 0.000 0.533 25 M HN 0.542 nan 8.290 nan 0.000 0.182 26 K N 0.418 120.790 120.400 -0.047 0.000 2.498 26 K HA 0.411 4.731 4.320 -0.000 0.000 0.254 26 K C -0.947 175.606 176.600 -0.077 0.000 0.933 26 K CA -0.341 55.905 56.287 -0.069 0.000 0.806 26 K CB 1.856 34.310 32.500 -0.077 0.000 1.301 26 K HN 0.793 nan 8.250 nan 0.000 0.432 27 T N -2.381 112.119 114.554 -0.090 0.000 2.934 27 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 27 T C 0.909 175.521 174.700 -0.146 0.000 1.005 27 T CA 0.181 62.227 62.100 -0.090 0.000 1.041 27 T CB 1.762 70.589 68.868 -0.068 0.000 1.042 27 T HN 0.715 nan 8.240 nan 0.000 0.505 28 G N 0.677 109.384 108.800 -0.156 0.000 2.296 28 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.188 28 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.188 28 G C 0.334 175.001 174.900 -0.388 0.000 1.000 28 G CA 0.456 45.362 45.100 -0.322 0.000 0.672 28 G HN 0.941 nan 8.290 nan 0.000 0.483 29 K N -0.180 120.119 120.400 -0.168 0.000 2.639 29 K HA 0.414 4.734 4.320 -0.000 0.000 0.242 29 K C 1.190 177.847 176.600 0.095 0.000 1.386 29 K CA 0.551 56.823 56.287 -0.025 0.000 0.780 29 K CB 0.259 32.722 32.500 -0.061 0.000 1.790 29 K HN 0.402 nan 8.250 nan 0.000 0.369 30 R N 2.137 122.679 120.500 0.069 0.000 2.965 30 R HA -0.196 4.144 4.340 -0.000 0.000 0.245 30 R C -1.708 174.701 176.300 0.182 0.000 0.861 30 R CA 1.333 57.468 56.100 0.058 0.000 0.614 30 R CB -2.839 27.456 30.300 -0.008 0.000 1.229 30 R HN 0.748 nan 8.270 nan 0.000 0.503 31 H N 0.081 119.183 119.070 0.052 0.000 2.841 31 H HA -0.191 4.365 4.556 -0.000 0.000 0.334 31 H C 1.301 176.694 175.328 0.109 0.000 1.119 31 H CA 0.567 56.656 56.048 0.068 0.000 1.109 31 H CB -1.355 28.436 29.762 0.049 0.000 1.614 31 H HN 0.406 nan 8.280 nan 0.000 0.397 32 L N 0.856 122.242 121.223 0.272 0.000 3.482 32 L HA -0.530 3.810 4.340 -0.000 0.000 0.181 32 L C 2.478 179.529 176.870 0.302 0.000 3.902 32 L CA 3.048 58.111 54.840 0.372 0.000 1.098 32 L CB -1.152 41.106 42.059 0.331 0.000 3.139 32 L HN 0.995 nan 8.230 nan 0.000 0.556 33 N N -3.724 115.090 118.700 0.191 0.000 2.631 33 N HA -0.331 4.409 4.740 -0.000 0.000 0.218 33 N C 1.139 176.727 175.510 0.130 0.000 0.972 33 N CA 2.220 55.347 53.050 0.127 0.000 1.918 33 N CB -1.767 36.800 38.487 0.132 0.000 0.895 33 N HN 0.624 nan 8.380 nan 0.000 0.540 34 W N 3.073 124.386 121.300 0.022 0.000 2.402 34 W HA 0.137 4.797 4.660 -0.000 0.000 0.286 34 W C 1.052 177.578 176.519 0.011 0.000 1.221 34 W CA 2.955 60.308 57.345 0.014 0.000 1.257 34 W CB 0.043 29.512 29.460 0.015 0.000 1.120 34 W HN 0.488 nan 8.180 nan 0.000 0.551 35 Q N -1.203 118.497 119.800 -0.168 0.000 0.504 35 Q HA -0.253 4.087 4.340 -0.000 0.000 0.256 35 Q C -0.262 175.347 176.000 -0.651 0.000 1.088 35 Q CA 0.719 56.295 55.803 -0.379 0.000 0.406 35 Q CB -1.221 27.297 28.738 -0.365 0.000 5.333 35 Q HN 0.206 nan 8.270 nan 0.000 0.307 36 K N 2.160 122.305 120.400 -0.426 0.000 2.302 36 K HA -0.128 4.192 4.320 -0.000 0.000 0.243 36 K C 0.921 177.306 176.600 -0.358 0.000 1.286 36 K CA 0.847 56.945 56.287 -0.314 0.000 1.265 36 K CB -0.797 31.557 32.500 -0.243 0.000 0.722 36 K HN 0.636 nan 8.250 nan 0.000 0.532 37 S N 2.441 118.087 115.700 -0.091 0.000 4.349 37 S HA -0.257 4.213 4.470 -0.000 0.000 0.327 37 S C 1.317 176.078 174.600 0.267 0.000 1.740 37 S CA 0.580 58.878 58.200 0.164 0.000 1.729 37 S CB -0.410 62.858 63.200 0.113 0.000 0.677 37 S HN 1.195 nan 8.310 nan 0.000 0.236 38 G N -0.626 108.324 108.800 0.251 0.000 3.288 38 G HA2 0.167 4.127 3.960 -0.000 0.000 0.219 38 G HA3 0.167 4.127 3.960 -0.000 0.000 0.219 38 G C 0.451 175.447 174.900 0.159 0.000 0.944 38 G CA 0.761 45.993 45.100 0.221 0.000 0.854 38 G HN 1.398 nan 8.290 nan 0.000 0.632 39 K N -0.185 120.298 120.400 0.137 0.000 3.575 39 K HA -0.276 4.044 4.320 -0.000 0.000 0.272 39 K C 1.231 177.861 176.600 0.050 0.000 1.019 39 K CA 2.408 58.741 56.287 0.077 0.000 1.123 39 K CB -1.610 30.922 32.500 0.053 0.000 1.364 39 K HN 0.438 nan 8.250 nan 0.000 0.482 40 E N 1.812 122.049 120.200 0.060 0.000 2.070 40 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 40 E C 2.123 178.653 176.600 -0.117 0.000 1.004 40 E CA 2.193 58.567 56.400 -0.043 0.000 0.805 40 E CB -0.550 29.105 29.700 -0.075 0.000 0.744 40 E HN 0.714 nan 8.360 nan 0.000 0.451 41 I N -0.325 120.184 120.570 -0.102 0.000 2.161 41 I HA -0.405 3.765 4.170 -0.000 0.000 0.246 41 I C 2.782 178.866 176.117 -0.054 0.000 1.048 41 I CA 2.133 63.380 61.300 -0.089 0.000 1.314 41 I CB -0.883 37.169 38.000 0.086 0.000 1.014 41 I HN 0.027 nan 8.210 nan 0.000 0.418 42 R N 1.647 122.137 120.500 -0.017 0.000 2.148 42 R HA -0.205 4.135 4.340 -0.000 0.000 0.230 42 R C 1.417 177.697 176.300 -0.033 0.000 1.120 42 R CA 1.949 58.042 56.100 -0.012 0.000 0.902 42 R CB -0.495 29.805 30.300 0.000 0.000 0.839 42 R HN 0.509 nan 8.270 nan 0.000 0.431 43 Q N 1.278 121.053 119.800 -0.043 0.000 2.424 43 Q HA -0.096 4.244 4.340 -0.000 0.000 0.164 43 Q C -0.807 175.150 176.000 -0.072 0.000 1.120 43 Q CA 0.880 56.652 55.803 -0.051 0.000 0.927 43 Q CB -0.065 28.641 28.738 -0.054 0.000 1.646 43 Q HN 0.105 nan 8.270 nan 0.000 0.453 44 K N 0.178 120.546 120.400 -0.054 0.000 2.950 44 K HA 0.265 4.585 4.320 -0.000 0.000 0.199 44 K C -0.020 176.564 176.600 -0.026 0.000 1.144 44 K CA -0.172 56.082 56.287 -0.055 0.000 0.983 44 K CB 1.183 33.643 32.500 -0.068 0.000 1.187 44 K HN 0.353 nan 8.250 nan 0.000 0.595 45 G N 0.825 109.614 108.800 -0.019 0.000 3.434 45 G HA2 0.410 4.370 3.960 -0.000 0.000 0.192 45 G HA3 0.410 4.370 3.960 -0.000 0.000 0.192 45 G C -0.161 174.738 174.900 -0.001 0.000 1.704 45 G CA -0.179 44.919 45.100 -0.003 0.000 0.936 45 G HN 0.329 nan 8.290 nan 0.000 0.623 46 R N -1.230 119.277 120.500 0.012 0.000 3.328 46 R HA 0.721 5.061 4.340 -0.000 0.000 0.232 46 R C -1.077 175.242 176.300 0.032 0.000 1.606 46 R CA -0.704 55.406 56.100 0.017 0.000 1.025 46 R CB 1.474 31.791 30.300 0.029 0.000 1.701 46 R HN 0.687 nan 8.270 nan 0.000 0.526 47 K N -0.427 120.007 120.400 0.058 0.000 2.960 47 K HA 0.177 4.497 4.320 -0.000 0.000 0.296 47 K C -1.356 175.327 176.600 0.139 0.000 1.092 47 K CA -0.864 55.483 56.287 0.101 0.000 0.847 47 K CB 0.240 32.700 32.500 -0.067 0.000 1.458 47 K HN 0.320 nan 8.250 nan 0.000 0.359 48 F N -0.205 119.730 119.950 -0.025 0.000 2.321 48 F HA 0.727 5.254 4.527 -0.000 0.000 0.318 48 F C 0.694 176.477 175.800 -0.028 0.000 1.129 48 F CA -0.577 57.407 58.000 -0.026 0.000 1.074 48 F CB 0.039 39.024 39.000 -0.024 0.000 1.432 48 F HN 0.173 nan 8.300 nan 0.000 0.502 49 V N -0.870 119.027 119.914 -0.029 0.000 3.141 49 V HA 0.256 4.376 4.120 -0.000 0.000 0.225 49 V C -0.400 175.659 176.094 -0.059 0.000 1.352 49 V CA 0.224 62.448 62.300 -0.127 0.000 1.316 49 V CB 0.175 31.959 31.823 -0.066 0.000 1.126 49 V HN 0.838 nan 8.190 nan 0.000 0.493 50 L N 0.642 121.899 121.223 0.057 0.000 0.735 50 L HA -0.005 4.335 4.340 -0.000 0.000 0.364 50 L C 0.628 177.508 176.870 0.018 0.000 1.004 50 L CA 1.016 55.899 54.840 0.071 0.000 1.222 50 L CB -0.876 41.247 42.059 0.106 0.000 0.325 50 L HN 1.468 nan 8.230 nan 0.000 0.197 51 A N 1.549 124.378 122.820 0.015 0.000 4.625 51 A HA -0.407 3.913 4.320 -0.000 0.000 0.257 51 A C 1.630 179.206 177.584 -0.013 0.000 0.700 51 A CA 2.764 54.800 52.037 -0.001 0.000 1.106 51 A CB -1.427 17.572 19.000 -0.001 0.000 1.082 51 A HN 1.383 nan 8.150 nan 0.000 0.700 52 K N -0.312 120.076 120.400 -0.019 0.000 2.262 52 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 52 K C -0.744 175.836 176.600 -0.034 0.000 1.058 52 K CA 0.482 56.751 56.287 -0.031 0.000 0.974 52 K CB -0.249 32.227 32.500 -0.040 0.000 0.910 52 K HN 0.464 nan 8.250 nan 0.000 0.484 53 P HA -0.172 nan 4.420 nan 0.000 0.220 53 P C 0.287 177.567 177.300 -0.033 0.000 1.148 53 P CA 1.132 64.215 63.100 -0.028 0.000 0.803 53 P CB -0.072 31.625 31.700 -0.005 0.000 0.782 54 E N 0.055 120.240 120.200 -0.025 0.000 2.501 54 E HA -0.078 4.272 4.350 -0.000 0.000 0.203 54 E C 1.661 178.238 176.600 -0.038 0.000 1.072 54 E CA 0.862 57.244 56.400 -0.030 0.000 0.885 54 E CB -0.512 29.176 29.700 -0.020 0.000 0.813 54 E HN 0.207 nan 8.360 nan 0.000 0.556 55 A N 1.119 123.913 122.820 -0.043 0.000 1.973 55 A HA 0.001 4.321 4.320 -0.000 0.000 0.210 55 A C 1.802 179.347 177.584 -0.065 0.000 1.200 55 A CA 0.459 52.467 52.037 -0.049 0.000 0.707 55 A CB 0.089 19.060 19.000 -0.049 0.000 0.862 55 A HN 0.072 nan 8.150 nan 0.000 0.461 56 E N 0.641 120.796 120.200 -0.075 0.000 2.051 56 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 56 E C 2.015 178.569 176.600 -0.076 0.000 0.991 56 E CA 1.077 57.423 56.400 -0.090 0.000 0.799 56 E CB -0.345 29.305 29.700 -0.083 0.000 0.748 56 E HN 0.486 nan 8.360 nan 0.000 0.449 57 R N 0.346 120.799 120.500 -0.078 0.000 2.226 57 R HA -0.133 4.207 4.340 -0.000 0.000 0.246 57 R C 0.832 177.078 176.300 -0.090 0.000 1.161 57 R CA 0.860 56.897 56.100 -0.105 0.000 0.997 57 R CB -0.373 29.858 30.300 -0.116 0.000 0.870 57 R HN 0.221 nan 8.270 nan 0.000 0.465 58 I N 0.715 121.248 120.570 -0.062 0.000 3.764 58 I HA 0.037 4.207 4.170 -0.000 0.000 0.312 58 I C 0.700 176.809 176.117 -0.015 0.000 1.340 58 I CA 0.864 62.142 61.300 -0.036 0.000 1.195 58 I CB -0.416 37.567 38.000 -0.029 0.000 1.068 58 I HN 0.099 nan 8.210 nan 0.000 0.421 59 K N -0.291 120.103 120.400 -0.010 0.000 2.782 59 K HA 0.286 4.606 4.320 -0.000 0.000 0.193 59 K C 1.016 177.641 176.600 0.042 0.000 1.592 59 K CA -0.175 56.131 56.287 0.033 0.000 1.247 59 K CB 0.728 33.256 32.500 0.048 0.000 1.691 59 K HN -0.013 nan 8.250 nan 0.000 0.605 60 L N 2.821 124.049 121.223 0.008 0.000 2.747 60 L HA 0.126 4.466 4.340 -0.000 0.000 0.248 60 L C 1.254 178.129 176.870 0.007 0.000 1.191 60 L CA 0.714 55.562 54.840 0.014 0.000 1.003 60 L CB -0.934 41.112 42.059 -0.021 0.000 1.235 60 L HN 0.256 nan 8.230 nan 0.000 0.426 61 L N -0.622 120.620 121.223 0.031 0.000 1.973 61 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 61 L C 2.392 179.388 176.870 0.210 0.000 1.073 61 L CA 1.428 56.309 54.840 0.068 0.000 0.746 61 L CB -0.244 41.853 42.059 0.063 0.000 0.891 61 L HN 0.307 nan 8.230 nan 0.000 0.433 62 L N -0.235 121.078 121.223 0.150 0.000 2.005 62 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 62 L C -0.048 176.923 176.870 0.169 0.000 1.072 62 L CA 1.049 55.979 54.840 0.150 0.000 0.744 62 L CB -1.848 40.259 42.059 0.081 0.000 0.895 62 L HN 0.247 nan 8.230 nan 0.000 0.433 63 P HA -0.223 nan 4.420 nan 0.000 0.219 63 P C 0.075 177.497 177.300 0.203 0.000 1.146 63 P CA 0.977 64.149 63.100 0.121 0.000 0.808 63 P CB 0.020 31.770 31.700 0.083 0.000 0.779 64 Y N -0.962 119.345 120.300 0.011 0.000 2.537 64 Y HA -0.064 4.486 4.550 -0.000 0.000 0.382 64 Y C 0.902 176.807 175.900 0.009 0.000 1.683 64 Y CA 1.801 59.907 58.100 0.009 0.000 1.418 64 Y CB -1.330 37.134 38.460 0.007 0.000 2.033 64 Y HN 0.449 nan 8.280 nan 0.000 0.268 65 E N 0.000 120.265 120.200 0.109 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440